(1S,4S,6R,7Z,14R)-N-cyclopropylsulfinyl-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

About (1S,4S,6R,7Z,14R)-N-cyclopropylsulfinyl-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4S,6R,7Z,14R)-N-cyclopropylsulfinyl-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 70882393) has the molecular formula C28H42N4O5S and a molecular weight of 546.73 g/mol. Its IUPAC name is (1S,4S,6R,7Z,14R)-N-cyclopropylsulfinyl-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name	(1S,4S,6R,7Z,14R)-N-cyclopropylsulfinyl-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID	70882393
Molecular Formula	C28H42N4O5S
Molecular Weight	546.73 g/mol
Exact Mass	546.29
IUPAC Name	(1S,4S,6R,7Z,14R)-N-cyclopropylsulfinyl-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILES	O=C1N[C@@]2(C(=O)NS(=O)C3CC3)C[C@@H]2/C=C\CCCCC[C@H](CC(=O)N2CCCCC2)C(=O)N2CCC[C@@H]12
InChI	InChI=1S/C28H42N4O5S/c33-24(31-15-7-4-8-16-31)18-20-10-5-2-1-3-6-11-21-19-28(21,27(36)30-38(37)22-13-14-22)29-25(34)23-12-9-17-32(23)26(20)35/h6,11,20-23H,1-5,7-10,12-19H2,(H,29,34)(H,30,36)/b11-6-/t20-,21+,23+,28+,38?/m1/s1
InChIKey	XNCCYPVLIIUAGJ-GVUOEYIMSA-N
XLogP	2.33
TPSA	115.89 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.73
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6R,7Z,14R)-N-cyclopropylsulfinyl-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4S,6R,7Z,14R)-N-cyclopropylsulfinyl-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 70882393) is (1S,4S,6R,7Z,14R)-N-cyclopropylsulfinyl-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4S,6R,7Z,14R)-N-cyclopropylsulfinyl-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4S,6R,7Z,14R)-N-cyclopropylsulfinyl-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is O=C1N[C@@]2(C(=O)NS(=O)C3CC3)C[C@@H]2/C=C\CCCCC[C@H](CC(=O)N2CCCCC2)C(=O)N2CCC[C@@H]12.

What is the InChIKey of (1S,4S,6R,7Z,14R)-N-cyclopropylsulfinyl-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is XNCCYPVLIIUAGJ-GVUOEYIMSA-N. The full InChI is InChI=1S/C28H42N4O5S/c33-24(31-15-7-4-8-16-31)18-20-10-5-2-1-3-6-11-21-19-28(21,27(36)30-38(37)22-13-14-22)29-25(34)23-12-9-17-32(23)26(20)35/h6,11,20-23H,1-5,7-10,12-19H2,(H,29,34)(H,30,36)/b11-6-/t20-,21+,23+,28+,38?/m1/s1.

What are the key properties of (1S,4S,6R,7Z,14R)-N-cyclopropylsulfinyl-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4S,6R,7Z,14R)-N-cyclopropylsulfinyl-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 546.73 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,6R,7Z,14R)-N-cyclopropylsulfinyl-2,15-dioxo-14-(2-oxo-2-piperidin-1-ylethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 70882393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).